4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid

C13H15BrO2S — CID 117033587

IUPAC4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15BrO2S/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h3-4,7-9,11H,1-2,5-6H2,(H,15,16)
InChIKeyHPKRRCKMKQFJIB-UHFFFAOYSA-N
MW315.23 g/mol
LogP4.18
Rot. Bonds3

About 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid

4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 117033587) has the molecular formula C13H15BrO2S and a molecular weight of 315.23 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID117033587
Molecular FormulaC13H15BrO2S
Molecular Weight315.23 g/mol
Exact Mass314.00
IUPAC Name4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(Sc2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15BrO2S/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h3-4,7-9,11H,1-2,5-6H2,(H,15,16)
InChIKeyHPKRRCKMKQFJIB-UHFFFAOYSA-N
XLogP4.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-4-cyclopentylsulfanylbenzene
CID 15728319
1-bromo-4-cyclohexylsulfanylbenzene
CID 15728332
4-(4-bromophenyl)sulfanylcyclohexan-1-one
CID 117034489
3-(4-bromophenyl)sulfanyl-1-(cyclopropylamino)cyclopentane-1-carboxylic acid
CID 79653433
1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 119166762
benzyl 4-(4-bromophenyl)sulfanylpiperidine-1-carboxylate
CID 59837774
3-(4-bromophenyl)sulfanylazetidine;hydrochloride
CID 72716411
1-(4-cyclopropylsulfanylphenyl)cyclopentane-1-carboxylic acid
CID 117410996
3-(4-bromophenyl)sulfanyloxolane
CID 77406303
2-(4-bromophenyl)sulfanyl-4-tert-butylcyclohexane-1-carboxylic acid
CID 63529485
4-[(4-bromo-N-methylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115221901
cyclopropanecarboxylic acid;S-phenylthiohydroxylamine
CID 145374417

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid (CID 117033587) is 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid is O=C(O)C1CCC(Sc2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is HPKRRCKMKQFJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2S/c14-10-3-7-12(8-4-10)17-11-5-1-9(2-6-11)13(15)16/h3-4,7-9,11H,1-2,5-6H2,(H,15,16).
What are the key properties of 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid?
4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 315.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 117033587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).